10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate

C31H30F12O2P2S2 — CID 16754899

IUPAC10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
SMILESCCCC[C@H]([C@H](C)[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C31H30O2S2.2F6P/c1-3-4-17-27(35-30-20-11-7-15-25(30)33-26-16-8-12-21-31(26)35)22(2)34-28-18-9-5-13-23(28)32-24-14-6-10-19-29(24)34;2*1-7(2,3,4,5)6/h5-16,18-22,27H,3-4,17H2,1-2H3;;/q+2;2*-1/t22-,27+;;/m0../s1
InChIKeyNHCIOZDVJQBODP-PYJDJSNZSA-N
MW788.64 g/mol
LogP15.38
Rot. Bonds6

About 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate

10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate (PubChem CID 16754899) has the molecular formula C31H30F12O2P2S2 and a molecular weight of 788.64 g/mol. Its IUPAC name is 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate.

Molecular Properties

Compound Name10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
PubChem CID16754899
Molecular FormulaC31H30F12O2P2S2
Molecular Weight788.64 g/mol
Exact Mass788.10
IUPAC Name10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
SMILESCCCC[C@H]([C@H](C)[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C31H30O2S2.2F6P/c1-3-4-17-27(35-30-20-11-7-15-25(30)33-26-16-8-12-21-31(26)35)22(2)34-28-18-9-5-13-23(28)32-24-14-6-10-19-29(24)34;2*1-7(2,3,4,5)6/h5-16,18-22,27H,3-4,17H2,1-2H3;;/q+2;2*-1/t22-,27+;;/m0../s1
InChIKeyNHCIOZDVJQBODP-PYJDJSNZSA-N
XLogP15.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.64
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16755082
10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
CID 11343049
10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate
CID 16754901
10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753820
10-hept-1-ynylphenoxathiin-10-ium
CID 11559992
10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753633
(2S)-2-(9H-xanthen-9-yl)octanal
CID 88882141
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
CID 16753912
N-pentan-2-yl-9H-xanthen-9-amine
CID 43344204
9-[1-(9H-fluoren-9-yl)pentyl]-9H-fluorene
CID 19706049
3-hexan-2-yl-1H-indol-2-amine
CID 151629359
butyl-dimethyl-(9H-xanthen-9-yloxy)silane
CID 70114152

Frequently Asked Questions

What is the IUPAC name of 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate?
The IUPAC name of 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate (CID 16754899) is 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate.
What is the SMILES notation for 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate?
The canonical SMILES for 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate is CCCC[C@H]([C@H](C)[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate?
The InChIKey is NHCIOZDVJQBODP-PYJDJSNZSA-N. The full InChI is InChI=1S/C31H30O2S2.2F6P/c1-3-4-17-27(35-30-20-11-7-15-25(30)33-26-16-8-12-21-31(26)35)22(2)34-28-18-9-5-13-23(28)32-24-14-6-10-19-29(24)34;2*1-7(2,3,4,5)6/h5-16,18-22,27H,3-4,17H2,1-2H3;;/q+2;2*-1/t22-,27+;;/m0../s1.
What are the key properties of 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate?
10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate has a molecular weight of 788.64 g/mol, XLogP of 15.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate is sourced from PubChem (CID 16754899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).